CDK     0325211351

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    0.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6223    1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3309    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7480    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4566    1.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1652    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:167855

> <NAME>
Docosahexaenoic acid ethyl ester

> <STAR>
2

> <IUPAC_NAME>
ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

> <FORMULA>
C24H36O2

> <MASS>
356.550

> <MONOISOTOPIC_MASS>
356.27153

> <CHARGE>
0

> <SMILES>
O=C(OCC)/C=C/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC

> <INCHI>
InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+

> <INCHIKEY>
TYLNXKAVUJJPMU-DNKOKRCQSA-N

> <CAS_REGISTRY_NUMBER>
73310-11-9

> <CHEMIDPLUS>
73310-11-9

$$$$